methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

C27H26F3NO4 — CID 58288530

IUPACmethyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H26F3NO4/c1-3-31(25(32)15-19-8-5-4-6-9-19)18-21-17-22(27(28,29)30)12-13-24(21)35-23-11-7-10-20(14-23)16-26(33)34-2/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeySULQYQQKOKHKSJ-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.80
Rot. Bonds9

About methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 58288530) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID58288530
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Namemethyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H26F3NO4/c1-3-31(25(32)15-19-8-5-4-6-9-19)18-21-17-22(27(28,29)30)12-13-24(21)35-23-11-7-10-20(14-23)16-26(33)34-2/h4-14,17H,3,15-16,18H2,1-2H3
InChIKeySULQYQQKOKHKSJ-UHFFFAOYSA-N
XLogP5.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 143902291
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[3-[2-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 67105386
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 3-[ethyl-[2-(3-methoxyphenyl)acetyl]amino]propanoate
CID 61009469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 58288530) is methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1Oc1cccc(CC(=O)OC)c1)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is SULQYQQKOKHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-3-31(25(32)15-19-8-5-4-6-9-19)18-21-17-22(27(28,29)30)12-13-24(21)35-23-11-7-10-20(14-23)16-26(33)34-2/h4-14,17H,3,15-16,18H2,1-2H3.
What are the key properties of methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 485.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 58288530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).